[3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium

C47H96O21P+ — CID 130413671

About [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium

[3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium (PubChem CID 130413671) has the molecular formula C47H96O21P+ and a molecular weight of 1028.24 g/mol. Its IUPAC name is [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium.

Molecular Properties

• Compound Name: [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium
• PubChem CID: 130413671
• Molecular Formula: C47H96O21P+
• Molecular Weight: 1028.24 g/mol
• Exact Mass: 1027.62
• IUPAC Name: [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium
• SMILES: CCCCCCCCCCCC[P+](C)(C)CC(O)COCC(O)COC(COCC(CO)OCC(O)CO)COCC(COCC(O)COCC(O)CO)OC(CO)COCC1COCC(CO)O1
• InChI: InChI=1S/C47H96O21P/c1-4-5-6-7-8-9-10-11-12-13-14-69(2,3)36-41(57)24-59-23-40(56)26-66-45(30-61-27-42(17-50)65-25-38(54)16-49)31-64-35-46(32-60-22-39(55)21-58-20-37(53)15-48)67-43(18-51)28-62-33-47-34-63-29-44(19-52)68-47/h37-57H,4-36H2,1-3H3/q+1
• InChIKey: UYQDCMFZIJWJRF-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 303.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.24
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium?

The IUPAC name of [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium (CID 130413671) is [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium.

What is the SMILES notation for [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium?

The canonical SMILES for [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium is CCCCCCCCCCCC[P+](C)(C)CC(O)COCC(O)COC(COCC(CO)OCC(O)CO)COCC(COCC(O)COCC(O)CO)OC(CO)COCC1COCC(CO)O1.

What is the InChIKey of [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium?

The InChIKey is UYQDCMFZIJWJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H96O21P/c1-4-5-6-7-8-9-10-11-12-13-14-69(2,3)36-41(57)24-59-23-40(56)26-66-45(30-61-27-42(17-50)65-25-38(54)16-49)31-64-35-46(32-60-22-39(55)21-58-20-37(53)15-48)67-43(18-51)28-62-33-47-34-63-29-44(19-52)68-47/h37-57H,4-36H2,1-3H3/q+1.

What are the key properties of [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium?

[3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium has a molecular weight of 1028.24 g/mol, XLogP of -0.64, 50 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylphosphanium is sourced from PubChem (CID 130413671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).